3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide

C13H12N2O4S — CID 6029877

IUPAC3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cc(O)c(O)c(O)c1)c1cccs1
InChIInChI=1S/C13H12N2O4S/c1-7(11-3-2-4-20-11)14-15-13(19)8-5-9(16)12(18)10(17)6-8/h2-6,16-18H,1H3,(H,15,19)/b14-7+
InChIKeySBUDSJBDCGUDDD-VGOFMYFVSA-N
MW292.32 g/mol
LogP2.02
Rot. Bonds3

About 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide

3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide (PubChem CID 6029877) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
PubChem CID6029877
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1cc(O)c(O)c(O)c1)c1cccs1
InChIInChI=1S/C13H12N2O4S/c1-7(11-3-2-4-20-11)14-15-13(19)8-5-9(16)12(18)10(17)6-8/h2-6,16-18H,1H3,(H,15,19)/b14-7+
InChIKeySBUDSJBDCGUDDD-VGOFMYFVSA-N
XLogP2.02
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[C-methyl-N-[(3,4,5-trihydroxybenzoyl)amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3654494
3-amino-N-[(Z)-1-thiophen-2-ylethylideneamino]benzamide
CID 39354555
N-[(Z)-1-thiophen-2-ylethylideneamino]-4-(trifluoromethyl)benzamide
CID 6382408
4-methoxy-N-[(Z)-1-thiophen-2-ylethylideneamino]benzamide
CID 6146501
3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide
CID 903912
N-[1-(2-hydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 761702
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3,4,5-trihydroxybenzamide
CID 6089848
3,4,5-trihydroxy-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 5009394
3-bromo-4-methoxy-N-(1-thiophen-2-ylethylideneamino)benzamide
CID 5259004
2-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5428052
2-chloro-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5333978
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]thiophene-2-carboxamide
CID 136690194

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide (CID 6029877) is 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide is C/C(=N\NC(=O)c1cc(O)c(O)c(O)c1)c1cccs1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
The InChIKey is SBUDSJBDCGUDDD-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7(11-3-2-4-20-11)14-15-13(19)8-5-9(16)12(18)10(17)6-8/h2-6,16-18H,1H3,(H,15,19)/b14-7+.
What are the key properties of 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide?
3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide has a molecular weight of 292.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide is sourced from PubChem (CID 6029877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).